GENERAL INFO

Title: 000177280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1209.99317689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7479 -1.6477 1.5687 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4715 -160.8779 -151.5318 15.3992 12.3645 -0.9946

JOB |

Energies

Energy Value Units
SCF Done: -1209.99313601 Eh
Zero-point correction 0.480618 Eh
Thermal correction to Energy 0.507883 Eh
Thermal correction to Enthalpy 0.508827 Eh
Thermal correction to Gibbs Free Energy 0.421097 Eh
Sum of electronic and zero-point Energies -1209.512518 Eh
Sum of electronic and thermal Energies -1209.485253 Eh
Sum of electronic and thermal Enthalpies -1209.484309 Eh
Sum of electronic and thermal Free Energies -1209.572039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9272 -1.3686 1.6263 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5750 -164.7453 -151.8626 14.0416 11.9315 -2.4101

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